6W8Q
Co-crystal structures of CHIKV nsP3 macrodomain with pyrimidone fragments
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU R-AXIS IV |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2019-06-27 |
| Detector | DECTRIS PILATUS 200K |
| Wavelength(s) | 1.5418 |
| Spacegroup name | P 31 |
| Unit cell lengths | 87.380, 87.380, 83.333 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 37.870 - 2.340 |
| R-factor | 0.2212 |
| Rwork | 0.219 |
| R-free | 0.26930 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6uvw |
| RMSD bond length | 0.003 |
| RMSD bond angle | 1.233 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0238) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 75.680 | 2.405 |
| High resolution limit [Å] | 2.340 | 2.340 |
| Rmerge | 0.086 | 0.572 |
| Number of reflections | 29893 | 2085 |
| <I/σ(I)> | 11.7 | |
| Completeness [%] | 100.0 | |
| Redundancy | 4.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 291 | 21-24% PEG 400, 0.1 M sodium citrate pH5.6, 10% isopropanol |
